(12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;sulfane

C33H41F3N6O2S2 — CID 165017730

About (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;sulfane

(12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;sulfane (PubChem CID 165017730) has the molecular formula C33H41F3N6O2S2 and a molecular weight of 674.86 g/mol. Its IUPAC name is (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;sulfane.

Molecular Properties

• Compound Name: (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;sulfane
• PubChem CID: 165017730
• Molecular Formula: C33H41F3N6O2S2
• Molecular Weight: 674.86 g/mol
• Exact Mass: 674.27
• IUPAC Name: (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;sulfane
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C)cc24)SC[C@@H]3CN2CCN(CC(F)F)CC2)C[C@H]1C.S
• InChI: InChI=1S/C33H39F3N6O2S.H2S/c1-5-28(43)40-15-22(4)41(16-21(40)3)32-26-14-20(2)29(23-6-8-24(34)9-7-23)31-30(26)42(33(44)37-32)25(19-45-31)17-38-10-12-39(13-11-38)18-27(35)36;/h5-9,14,21-22,25,27H,1,10-13,15-19H2,2-4H3;1H2/t21-,22+,25+;/m1./s1
• InChIKey: KRMSQVRHURPRRS-JOCHYQIDSA-N
• XLogP: 4.76
• TPSA: 64.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.86
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;sulfane?

The IUPAC name of (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;sulfane (CID 165017730) is (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;sulfane.

What is the SMILES notation for (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;sulfane?

The canonical SMILES for (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;sulfane is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C)cc24)SC[C@@H]3CN2CCN(CC(F)F)CC2)C[C@H]1C.S.

What is the InChIKey of (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;sulfane?

The InChIKey is KRMSQVRHURPRRS-JOCHYQIDSA-N. The full InChI is InChI=1S/C33H39F3N6O2S.H2S/c1-5-28(43)40-15-22(4)41(16-21(40)3)32-26-14-20(2)29(23-6-8-24(34)9-7-23)31-30(26)42(33(44)37-32)25(19-45-31)17-38-10-12-39(13-11-38)18-27(35)36;/h5-9,14,21-22,25,27H,1,10-13,15-19H2,2-4H3;1H2/t21-,22+,25+;/m1./s1.

What are the key properties of (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;sulfane?

(12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;sulfane has a molecular weight of 674.86 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;sulfane is sourced from PubChem (CID 165017730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).